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State	Conformation	minimum conformation	conformer description	state description
1	1	no	C*V	¹Σ
1	2	no	C*V	¹Σ
1	3	yes	CS	¹A^'

	hartrees
Energy at 0K	-692.786383
Energy at 298.15K	-692.785745
HF Energy	-692.786383
Nuclear repulsion energy	60.929610

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2116	2108	6.47
2	Σ	277	276	58.19
3	Π	75	74	10.61
3	Π	75	74	10.61

Atom	x (Å)	y (Å)	z (Å)
K1	0.000	0.000	1.308
C2	0.000	0.000	-1.278
N3	0.000	0.000	-2.454

	K1	C2	N3
K1		2.5863	3.7624
C2	2.5863		1.1761
N3	3.7624	1.1761

All results from a given calculation for KCN (Potassium cyanide)

using model chemistry: BLYP/6-311G**

States and conformations

Conformer 1 (C*V)

Conformer 2 (C*V)

Conformer 3 (CS)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-692.788385
Energy at 298.15K
HF Energy	-692.788385
Nuclear repulsion energy	64.312017

	hartrees
Energy at 0K	-692.792861
Energy at 298.15K	-692.792720
HF Energy	-692.792861
Nuclear repulsion energy	68.401059

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
K1	C2	N3	180.000		K1	N3	C2	0.000
C2	K1	N3	0.000

Number	Element	Mulliken
1	K	0.693
2	C	-0.416
3	N	-0.277

	x	y	z	Total
	0.000	0.000	11.524	11.524
CHELPG
AIM
ESP

<r²>	100.595
(<r²>)^1/2	10.030